Etters, R. D. ; Chandrasekharan, V. ; Uzan, E. ; Kobashi, K. (1986) High-pressure static and dynamic properties of the R3¯c phase of solid nitrogen Physical Review B, 33 (12). pp. 8615-8621. ISSN 0163-1829
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Official URL: http://prb.aps.org/abstract/PRB/v33/i12/p8615_1
Related URL: http://dx.doi.org/10.1103/PhysRevB.33.8615
Abstract
The zero-temperature equilibrium structure and orientations of solid N2 are calculated at pressures 20≤P≤415 kbar by optimizing the lattice energy of an eight-molecule unit cell with respect to a rhombohedral distortion of the crystal from the cubic Pm3n structure. The resulting equilibrium structures have R3¯c(C3v6) symmetry, upon which the pressure-volume relation and the libron, vibron, and lattice phonon frequencies at zone center are calculated using lattice dynamics. These quantities are compared with experiment and the symmetry assignments of the calculated and observed modes are given. Also calculated are the second virial coefficients, the α-N2 molar volume and sublimation energy, and the α-and γ-N2 vibron frequencies, versus pressure.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Physical Society. |
ID Code: | 27382 |
Deposited On: | 10 Dec 2010 12:36 |
Last Modified: | 27 May 2011 09:55 |
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